4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid

C25H20ClNO6S — CID 126480736

IUPAC4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl
InChIInChI=1S/C25H20ClNO6S/c1-14-11-18(12-15(2)23(14)26)33-17-9-7-16(8-10-17)27-34(31,32)22-13-21(25(29)30)24(28)20-6-4-3-5-19(20)22/h3-13,27-28H,1-2H3,(H,29,30)
InChIKeyHDSHENVXQFNGHL-UHFFFAOYSA-N
MW497.96 g/mol
LogP6.11
Rot. Bonds6

About 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid

4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid (PubChem CID 126480736) has the molecular formula C25H20ClNO6S and a molecular weight of 497.96 g/mol. Its IUPAC name is 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
PubChem CID126480736
Molecular FormulaC25H20ClNO6S
Molecular Weight497.96 g/mol
Exact Mass497.07
IUPAC Name4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl
InChIInChI=1S/C25H20ClNO6S/c1-14-11-18(12-15(2)23(14)26)33-17-9-7-16(8-10-17)27-34(31,32)22-13-21(25(29)30)24(28)20-6-4-3-5-19(20)22/h3-13,27-28H,1-2H3,(H,29,30)
InChIKeyHDSHENVXQFNGHL-UHFFFAOYSA-N
XLogP6.11
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.96
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[Benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480728
1-Hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid
CID 126480749
4-[[4-(3,5-Dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480788
4-[[4-(4-Chlorophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480791
4-[[4-(4-Chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480820
4-[[4-(3-Bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480821
1-Hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid
CID 126480822
4-[[4-(2,4-Dichlorophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480823
4-[[4-(4-Chloro-3,5-dimethylphenoxy)phenyl]-cyclopentylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480868
1-Hydroxy-4-[(4-naphthalen-1-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid
CID 126480874
4-[(4-Chlorophenyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480864
1-Hydroxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid
CID 126480875

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid (CID 126480736) is 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid is Cc1cc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl.
What is the InChIKey of 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is HDSHENVXQFNGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO6S/c1-14-11-18(12-15(2)23(14)26)33-17-9-7-16(8-10-17)27-34(31,32)22-13-21(25(29)30)24(28)20-6-4-3-5-19(20)22/h3-13,27-28H,1-2H3,(H,29,30).
What are the key properties of 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 497.96 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 126480736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).